6YOK

Para-Carborane di-propyl-sulfonamide in complex with CA IX mimic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.827, 41.161, 72.278
Unit cell angles	90.00, 103.77, 90.00

Refinement procedure

Resolution	40.630 - 1.250
R-factor	0.1286
Rwork	0.128
R-free	0.15360
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.012
RMSD bond angle	1.597
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	FFT
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.630	40.630	1.320
High resolution limit [Å]	1.250	3.730	1.250
Rmerge	0.053	0.032	0.534
Rmeas	0.061	0.037	0.620
Total number of observations	237369
Number of reflections	62778	2505	9342
<I/σ(I)>	12.38	36.26	2.05
Completeness [%]	94.0	96.1	87.2
Redundancy	3.781	3.622	3.783
CC(1/2)	0.999	0.998	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	1.6 M sodium citrate, 50 mM Tris-H2SO4